ACCESSION: MSBNK-RIKEN-PR302754
RECORD_TITLE: Hesperetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.589867
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 611.1970468

PK$SPLASH: splash10-0udi-0439601000-28e56c392bd18dff4c77
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  71.05168 30.0 30
  85.02581 57.0 57
  85.02995 27.0 27
  96.9726 16.0 16
  129.04961 16.0 16
  129.05862 28.0 28
  131.05933 17.0 17
  142.05597 19.0 19
  145.02309 24.0 24
  147.04973 20.0 20
  149.45081 17.0 17
  153.01614 236.0 236
  153.0284 50.0 50
  153.03468 36.0 36
  154.01833 19.0 19
  167.0155 35.0 35
  177.01244 20.0 20
  177.05962 115.0 115
  179.02756 18.0 18
  179.06183 22.0 22
  187.88014 30.0 30
  195.02869 143.0 143
  195.04451 28.0 28
  195.06178 16.0 16
  196.0349 25.0 25
  204.03278 28.0 28
  219.0289 115.0 115
  219.06352 16.0 16
  220.02939 36.0 36
  231.02888 58.0 58
  231.04239 25.0 25
  244.03525 38.0 38
  245.04094 60.0 60
  246.04007 26.0 26
  246.05583 19.0 19
  261.04346 42.0 42
  263.05478 24.0 24
  263.06323 72.0 72
  279.04929 18.0 18
  280.85623 19.0 19
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  285.20941 17.0 17
  297.04767 42.0 42
  297.06094 16.0 16
  303.03683 36.0 36
  303.08826 1000.0 999
  303.1257 25.0 25
  304.07294 66.0 66
  304.08762 131.0 131
  305.08401 37.0 37
  305.09528 18.0 18
  311.58545 17.0 17
  315.08591 38.0 38
  327.08551 71.0 71
  345.08005 46.0 46
  345.09567 76.0 76
  346.09525 20.0 20
  369.0994 128.0 128
  369.12698 29.0 29
  370.08755 37.0 37
  371.12296 23.0 23
  395.10696 41.0 41
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  411.02615 19.0 19
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  429.07669 16.0 16
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  431.12689 112.0 112
  431.17075 23.0 23
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  449.11819 61.0 61
  449.14676 431.0 431
  449.17896 30.0 30
  450.15375 29.0 29
  451.15588 29.0 29
  455.13589 22.0 22
  465.13174 139.0 139
  465.15295 118.0 118
  466.14615 17.0 17
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  479.14078 26.0 26
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  575.172 38.0 38
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  610.1817 21.0 21
  610.61786 17.0 17
  611.09418 19.0 19
  611.19904 234.0 234
//